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Zr5AlRu4

Alexandria ALEX

Alex-ID: agm006113348 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Zr5AlRu4
Alex-ID
agm006113348
元素数
3
位点数
10
空间群
P4/mmm (#123)
晶系
tetragonal
体积
179.65
ų
晶胞参数 a
3.2727
Å
晶胞参数 b
3.2727
Å
晶胞参数 c
16.7736
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Zr5AlRu4
Zr
5.00 · 50.0%
Al
1.00 · 10.0%
Ru
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0418
eV/atom
形成能
-0.5714
eV/atom
校正后总能量
-89.3034
eV
原始总能量
-89.3034
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
5.2518
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_22_spg123

分解产物

Zr2Al3Ru Zr4Al3 ZrRu

计算时间

2023-10-10 16:45:00

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113348).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006113348
data_agm006113348
_cell_length_a     3.27266
_cell_length_b     3.27266
_cell_length_c     16.77362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       179.65069
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zr1 Zr 0.50000 0.50000 0.11050 1.00000
  Zr2 Zr 0.50000 0.50000 0.30437 1.00000
  Zr3 Zr 0.50000 0.50000 0.50000 1.00000
  Zr4 Zr 0.50000 0.50000 0.69563 1.00000
  Zr5 Zr 0.50000 0.50000 0.88950 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.20688 1.00000
  Ru2 Ru 0.00000 0.00000 0.40243 1.00000
  Ru3 Ru 0.00000 0.00000 0.59757 1.00000
  Ru4 Ru 0.00000 0.00000 0.79312 1.00000
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